(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide

C25H33ClN2O2S — CID 100678202

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-5-19(4)27-25(30)23(6-2)28(17-20-9-7-18(3)8-10-20)24(29)15-16-31-22-13-11-21(26)12-14-22/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1
InChIKeyIFSHBTIFKNNGTE-CVDCTZTESA-N
MW461.07 g/mol
LogP5.85
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100678202) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100678202
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-5-19(4)27-25(30)23(6-2)28(17-20-9-7-18(3)8-10-20)24(29)15-16-31-22-13-11-21(26)12-14-22/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1
InChIKeyIFSHBTIFKNNGTE-CVDCTZTESA-N
XLogP5.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132719867
N-butan-2-yl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132723686
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100709385
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100703862
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]butanamide
CID 100698809
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100683112
N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133227759
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100557358
2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 132668052
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100542813

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 100678202) is (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is IFSHBTIFKNNGTE-CVDCTZTESA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-5-19(4)27-25(30)23(6-2)28(17-20-9-7-18(3)8-10-20)24(29)15-16-31-22-13-11-21(26)12-14-22/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 461.07 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100678202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).